相关论文: The Complex Energy Spectrum of Isomeric Reactions

We provide a dynamical interpretation of the recently identified `roaming' mechanism for molecular dissociation reactions in terms of geometrical structures in phase space. These are NHIMs (Normally Hyperbolic Invariant Manifolds) and their…

Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…

Molecular center-of-mass motion is taken into account in the theory of coherent control of nuclear spin isomers of molecules. It is shown that infrared radiation resonant to the molecular rovibrational transition can substantially enrich…

A numerical simulation of vibrational excitation of molecules was devised, and used to excite computational models of common molecules into a prescribed, pure, normal vibration mode in the ground electronic state, with varying, controlable…

In the presence of a chemically active particle, a nearby chemically inert particle can respond to a concentration gradient and move by diffusiophoresis. The nature of the motion is studied for two cases: first, a fixed reactive sphere and…

We consider the problem of computing energy distribution of inner harmonic oscillations of a nanoparticle in its phase space, when the particle moves in a medium in heat equilibrium under certain temperature. It is assumed that the particle…

In this work, we study the quantum dynamics of a photoisomerization reaction employing a two-electronic-state three-vibrational-mode model of the 2-cis-penta-2,4-dieniminium cation (cis-PSB3). In particular, we address two main issues: the…

The amplitude and probability of quantum transitions are represented as a path integrals in energy state space of the investigated multi-level quantum system. Using this approach we consider rotational dynamics of nitrogen molecules…

A rigorous quantum description of molecular dynamics with a particular emphasis on internal observables is developed accounting explicitly for kinetic couplings between nuclei and electrons. Rotational modes are treated in a genuinely…

Using a combination of semiclassical and recently developed wave packet propagation techniques we find the quantum self-ionization process of highly excited ions moving in magnetic fields which has its origin in the energy transfer from the…

Hamilton's equations of motion are local differential equations and boundary conditions are required to determine the solution uniquely. Depending on the choice of boundary conditions, a Hamiltonian may thereby describe several different…

Signatures of excited-state quantum phase transitions in the bending degree of freedom of triatomic systems that undergo an isomerization reaction have been recently evinced. In this work, we study the carbonyl sulfide bending motion using…

The vibrational motion of molecules in dissipative environments, such as solvation and protein molecules, is composed of contributions from both intermolecular and intramolecular modes. The existence of these collective modes introduces…

We analysed the dynamics of the positively charged ions of diatomic molecules (${\rm X_{2}^{+}}$ and ${\rm XY^{+}}$), in which the bond is realised by the single electron. We assumed that the atomic cores separated by the distance $R$ were…

Co-existence of phase segregation and \emph{interconversion} or \emph{isomerization} reaction among molecular species leads to fascinating structure formation in biological and chemical world. Using Monte Carlo simulations of the prototype…

We study isomerizations in quantum mechanics. We consider a neutral molecule composed of N quantum electrons and M classical nuclei and assume that the first eigenvalue of the corresponding N-particle Schr\"odinger operator possesses two…

We investigate photoisomerization (PI), the shape change of a molecule upon photoabsorption, in a dissipative environment using a simple spin-boson model. We identify two classes of environment depending on whether it "entangles" with the…

Single-component quantum gas confined in a harmonic potential, but otherwise isolated, is considered. From the invariance of the system of the gas under a displacement-type transformation, it is shown that the center of mass oscillates…

A model multilevel molecule described by two sets of rotational internal energy levels of different parity and degenerate ground states, coupled by a constant interaction, is considered, by assuming that the random collisions in a gas of…

In this paper we describe the rescattering process in optical field ionization through a one-dimensional model, which improves the well-known quasistatic model by adding the smoothed Coulomb potential in its second step. The above-threshold…